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	hartrees
Energy at 0K	-2555.794938
Energy at 298.15K	-2555.797210
HF Energy	-2555.794938
Nuclear repulsion energy	309.763674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3145	1.56
2	A₁	3129	3096	11.34
3	A₁	1440	1425	13.74
4	A₁	1338	1324	2.14
5	A₁	1071	1060	2.46
6	A₁	1018	1008	3.88
7	A₁	754	746	18.69
8	A₁	451	446	0.02
9	A₂	863	854	0.00
10	A₂	641	634	0.00
11	A₂	532	526	0.00
12	B₁	820	812	0.19
13	B₁	676	669	138.70
14	B₁	391	387	3.24
15	B₂	3175	3142	2.93
16	B₂	3114	3082	5.14
17	B₂	1521	1505	0.31
18	B₂	1226	1214	22.11
19	B₂	1072	1061	1.68
20	B₂	813	804	0.88
21	B₂	616	609	1.06

Atom	y (Å)	z (Å)
Se1	0.000	0.916
C2	1.295	-0.443
C3	-1.295	-0.443
C4	0.716	-1.686
C5	-0.716	-1.686
H6	2.355	-0.196
H7	-2.355	-0.196
H8	1.308	-2.604
H9	-1.308	-2.604

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8771	1.8771	2.6983	2.6983	2.6041	2.6041	3.7554	3.7554
C2	1.8771		2.5890	1.3704	2.3633	1.0884	3.6574	2.1611	3.3824
C3	1.8771	2.5890		2.3633	1.3704	3.6574	1.0884	3.3824	2.1611
C4	2.6983	1.3704	2.3633		1.4318	2.2142	3.4125	1.0928	2.2223
C5	2.6983	2.3633	1.3704	1.4318		3.4125	2.2142	2.2223	1.0928
H6	2.6041	1.0884	3.6574	2.2142	3.4125		4.7091	2.6257	4.3828
H7	2.6041	3.6574	1.0884	3.4125	2.2142	4.7091		4.3828	2.6257
H8	3.7554	2.1611	3.3824	1.0928	2.2223	2.6257	4.3828		2.6151
H9	3.7554	3.3824	2.1611	2.2223	1.0928	4.3828	2.6257	2.6151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.425	Se1	C2	H6	120.488
Se1	C3	C5	111.425	Se1	C3	H7	120.488
C2	Se1	C3	87.201	C2	C4	C5	114.975
C2	C4	H8	122.246	C3	C5	C4	114.975
C3	C5	H9	122.246	C4	C2	H6	128.088
C4	C5	H9	122.779	C5	C3	H7	128.088
C5	C4	H8	122.779

All results from a given calculation for C₄H₄Se (selenophene)

using model chemistry: PBEPBE/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Se	0.222
2	C	-0.341
3	C	-0.341
4	C	-0.192
5	C	-0.192
6	H	0.227
7	H	0.227
8	H	0.195
9	H	0.195

<r²>	144.600
(<r²>)^1/2	12.025

All results from a given calculation for C4H4Se (selenophene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₄Se (selenophene)